a first-principles study on interaction between carbon nanotubes (10,10) and gallates derivatives as vehicles for drug delivery
نویسندگان
چکیده
first principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (dft) method. computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. all calculations were performed using dmol3 code which is based on dft. the double numerical basis set with double numerical plus d-function (dnd) was used. calculations were carried out to study the interaction of covalently binding gallates derivatives to the armchair single-walled carbon nanotube (10, 10). the local reactivity was studied through the fukui indices in order to predict both the reactive centers and the practicable sites of nucleophilic and electrophilic attacks. the adsorption energies, the quantum molecular descriptors analysis and the structural changes at the adsorption site are indicative of chemisorption on the armchair single-walled carbon nanotube (10, 10) surface. the homo and lumo are witness to the substantial changes in the electronic properties of the swcnt systems. adsorption energies indicate that 7-hydroxycoumarinyl gallates derivatives are physicosorbed on carbon nanotube (10, 10). this property enables the delivery of these derivatives with anti-cancer potential from the nanotube at the targeted sites. these results are extremely relevant in order to diagnosis the potential applications of carbon nanotubes as efficient boats for targeted drug delivery.
منابع مشابه
A First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery
First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...
متن کاملStudy on interaction between carbon nanotubes (CNTs) as nano carrier for loading and delivery of Methotrexate
The Methotrexate delivery by carbon nanotubes (CNTs) and the structural changes of drugcombination upon the carbon nanotubes and bio thermodynamic of the drug have been studied by molecularcomputational methods. Computational molecular methods have been fulfilled by molecular mechanics methods with four force field, and semi empirical with all methods. We investigate different param...
متن کاملDensity Functional Theory Calculations of Functionalized Carbon Nanotubes with Metformin as Vehicles for Drug Delivery
Drug delivery by nanomaterials is an active emergent research area and CNTs draws considerable potential application owing to its unique quasi one-dimensional structure and electronic properties. Single walled carbon nanotubes and carbon fullerenes can be used in drug delivery due to their mechanical and chemical stability. The past few years, increasing attention by several reputed groups has ...
متن کاملONIOM studies of interaction between single-walled carbon nanotube and gallates derivatives as anticancer agents
Objective(s): The novel 7-hydroxycoumarinyl gallates derivatives are detected in many pharmaceutical compounds like anticancer and antimicrobial agents. Whereas carbon nanotubes (CNTs) have been discussed for nanomedicine applications and in particular as drug delivery systems. The capability of armchair (5, 5) SWCNT -based drug delivery system in the therapy of anticancer has been investigated...
متن کاملمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
physical chemistry researchجلد ۵، شماره ۲، صفحات ۳۶۷-۳۷۵
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023